5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride

C16H25Cl2N5S2 — CID 139887265

IUPAC5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride
SMILESCc1cccc(N2CCN(CCCSc3nnc(N)s3)CC2)c1.Cl.Cl
InChIInChI=1S/C16H23N5S2.2ClH/c1-13-4-2-5-14(12-13)21-9-7-20(8-10-21)6-3-11-22-16-19-18-15(17)23-16;;/h2,4-5,12H,3,6-11H2,1H3,(H2,17,18);2*1H
InChIKeyUTTJXPBKZYPAOJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.58
Rot. Bonds6

About 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride

5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride (PubChem CID 139887265) has the molecular formula C16H25Cl2N5S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride
PubChem CID139887265
Molecular FormulaC16H25Cl2N5S2
Molecular Weight422.45 g/mol
Exact Mass421.09
IUPAC Name5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride
SMILESCc1cccc(N2CCN(CCCSc3nnc(N)s3)CC2)c1.Cl.Cl
InChIInChI=1S/C16H23N5S2.2ClH/c1-13-4-2-5-14(12-13)21-9-7-20(8-10-21)6-3-11-22-16-19-18-15(17)23-16;;/h2,4-5,12H,3,6-11H2,1H3,(H2,17,18);2*1H
InChIKeyUTTJXPBKZYPAOJ-UHFFFAOYSA-N
XLogP3.58
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-(3-methylphenyl)piperazine
CID 10247707
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CID 24690645
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
CID 22751185
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]morpholine-4-carboximidamide
CID 75511967
1-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]cyclobutan-1-amine
CID 79844062
4-methyl-5-[3-(4-naphthalen-2-ylpiperazin-1-yl)propylsulfanyl]-1,2,4-triazol-3-amine
CID 21345717
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride?
The IUPAC name of 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride (CID 139887265) is 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride.
What is the SMILES notation for 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride?
The canonical SMILES for 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride is Cc1cccc(N2CCN(CCCSc3nnc(N)s3)CC2)c1.Cl.Cl.
What is the InChIKey of 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride?
The InChIKey is UTTJXPBKZYPAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S2.2ClH/c1-13-4-2-5-14(12-13)21-9-7-20(8-10-21)6-3-11-22-16-19-18-15(17)23-16;;/h2,4-5,12H,3,6-11H2,1H3,(H2,17,18);2*1H.
What are the key properties of 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride?
5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride has a molecular weight of 422.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine;dihydrochloride is sourced from PubChem (CID 139887265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).